Institute of Physics, University of Brasilia, Brasilia, 70919-970, Brazil.
Faculty of Planaltina, University of Brasilia, Brasilia, 73345-010, Brazil.
J Mol Model. 2019 Nov 26;25(12):359. doi: 10.1007/s00894-019-4235-9.
Density functional theory calculations were carried out to analyze the performance of single-walled boron nitride nanotubes (BNNT) doped with Ni, Pd, and Pt as a sensor of CO and NH. Binding energies, equilibrium distances, charge transference, and molecular orbitals, as well as the density of states, are used to study the adsorption mechanism of the gas species on the surface of the nanotube. Our results suggest a considerable rise in the adsorption potential of BNNTs when the doping scheme is employed, as compared with adsorption in pristine nanotubes. Ni-doped nanotubes are observed to be the best candidates for adsorption of both carbon dioxide and ammonia. Graphical Abstract Molecular orbitals distribution for CO adsorption on a Boron Nitride Nanotube.
采用密度泛函理论计算研究了镍（Ni）、钯（Pd）和铂（Pt）掺杂单壁氮化硼纳米管（BNNT）作为 CO 和 NH 传感器的性能。通过结合能、平衡距离、电荷转移和分子轨道以及态密度来研究气体在纳米管表面的吸附机理。研究结果表明，与原始纳米管相比，掺杂方案可使 BNNTs 的吸附势显著提高。Ni 掺杂纳米管被观察为吸附二氧化碳和氨的最佳候选材料。
